(3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene

C7H7Cl2NO2 — CID 126487921

IUPAC(3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene
SMILESC=C/C(Cl)=C(C(\Cl)=C/C)/[N+](=O)[O-]
InChIInChI=1S/C7H7Cl2NO2/c1-3-5(8)7(10(11)12)6(9)4-2/h3-4H,1H2,2H3/b6-4+,7-5-
InChIKeyMCTHVCLIMNTLKA-GUBXDBFYSA-N
MW208.04 g/mol
LogP3.04
Rot. Bonds3

About (3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene

(3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene (PubChem CID 126487921) has the molecular formula C7H7Cl2NO2 and a molecular weight of 208.04 g/mol. Its IUPAC name is (3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene
PubChem CID126487921
Molecular FormulaC7H7Cl2NO2
Molecular Weight208.04 g/mol
Exact Mass206.99
IUPAC Name(3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene
SMILESC=C/C(Cl)=C(C(\Cl)=C/C)/[N+](=O)[O-]
InChIInChI=1S/C7H7Cl2NO2/c1-3-5(8)7(10(11)12)6(9)4-2/h3-4H,1H2,2H3/b6-4+,7-5-
InChIKeyMCTHVCLIMNTLKA-GUBXDBFYSA-N
XLogP3.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.04
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5Z)-2-chloro-3-fluoro-4-nitrohepta-1,3,5-triene
CID 89891984
(3Z,5E)-5-chloro-4-fluoro-3-nitrohepta-1,3,5-triene
CID 145682591
2-Nitrodichloro-1,3-butadiene
CID 129744596
(2Z,4Z)-2-chloro-3-nitrohexa-2,4-diene
CID 58577289
(3E,5E)-2-chloro-3,5-dinitrohepta-1,3,5-triene
CID 89085776
(2E,4Z,6E)-3-chloro-6-nitroocta-2,4,6-triene
CID 89295649
(3E,5Z)-2-chloro-3-nitrohepta-1,3,5-triene
CID 89777755
(1E,3E)-1,5-dichloro-4-nitrohexa-1,3,5-trien-1-amine
CID 89818113
(3Z,5Z)-4-chloro-3-nitrohepta-1,3,5-triene
CID 90075740
(3Z,5E)-3,5-dichloro-4-nitroocta-1,3,5,7-tetraene
CID 126487919
(3E)-3-chloro-2-nitropenta-1,3-diene
CID 126544805
(2E,4E,6E)-3,6-dichloro-4-nitroocta-2,4,6-triene
CID 129038123

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene (CID 126487921) is (3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene is C=C/C(Cl)=C(C(\Cl)=C/C)/[N+](=O)[O-].
What is the InChIKey of (3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene?
The InChIKey is MCTHVCLIMNTLKA-GUBXDBFYSA-N. The full InChI is InChI=1S/C7H7Cl2NO2/c1-3-5(8)7(10(11)12)6(9)4-2/h3-4H,1H2,2H3/b6-4+,7-5-.
What are the key properties of (3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene?
(3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene has a molecular weight of 208.04 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-dichloro-4-nitrohepta-1,3,5-triene is sourced from PubChem (CID 126487921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).